Create a notebook to load in a flux model and plot saturation envelopes using it

lucpaoli / SAFT_ML

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Create a notebook to load in a flux model and plot saturation envelopes using it #15

Closed lucpaoli closed 10 months ago

lucpaoli commented 10 months ago

We will save / export models as a function that accepts a SMILES string and outputs SAFT parameters. This should be a notebook that takes that function & produces some comparisons (to known SAFTVRMie parameters & to the saturation envelopes it was trained on)

lucpaoli commented 10 months ago

Generally done with small function